EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40243419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40243419


InChI Key	CXZCZDXBXGKRQH-UHFFFAOYSA-N
Smiles	O=P(O)(OCCOCCOCCOCCOCCOCC=1C=CC=CC1)OCCOCCOCCOCCOCCOCC=2C=CC=CC2
InChI	InChI=1/C34H55O14P/c35-49(36,47-29-27-43-21-19-39-13-11-37-15-17-41-23-25-45-31-33-7-3-1-4-8-33)48-30-28-44-22-20-40-14-12-38-16-18-42-24-26-46-32-34-9-5-2-6-10-34/h1-10H,11-32H2,(H,35,36)

InChI Key

CXZCZDXBXGKRQH-UHFFFAOYSA-N

Smiles

O=P(O)(OCCOCCOCCOCCOCCOCC=1C=CC=CC1)OCCOCCOCCOCCOCCOCC=2C=CC=CC2

InChI

InChI=1/C34H55O14P/c35-49(36,47-29-27-43-21-19-39-13-11-37-15-17-41-23-25-45-31-33-7-3-1-4-8-33)48-30-28-44-22-20-40-14-12-38-16-18-42-24-26-46-32-34-9-5-2-6-10-34/h1-10H,11-32H2,(H,35,36)

Property Name	Value
Molecular Formula	C34H55O14P
Molecular Weight	718.33
AlogP	3.69
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	36.0
Polar Surface Area	148.06
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C34H55O14P

Molecular Weight

718.33

AlogP

3.69

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

36.0

Polar Surface Area

148.06

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	98072-05-0
NORMAN SUSDAT
PubChem	113482

Resources

Reference

CAS NUMBER

98072-05-0

NORMAN SUSDAT

PubChem

113482

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BIS[1-PHENYL-2,5,8,11,14-PENTAOXAHEXADECAN-16-YL] HYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References